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MMsINC code: MMs00481883

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O=C(N1CC(Cc2ccccc2)C([NH3+])CC1)c1ccccc1

InChI:

InChI=1/C19H22N2O/c20-18-11-12-21(19(22)16-9-5-2-6-10-16)14-17(18)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14,20H2/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6795 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.3483	SlogP: 2.00187	Reactive groups: 0

Topological Properties
Globularity: 0.124722	Sterimol/B1: 2.41875	Sterimol/B2: 3.62347	Sterimol/B3: 3.69814
Sterimol/B4: 8.1264	Sterimol/L: 15.3666

Surface and Volume Properties
Accessible surface: 565.088	Positive charged surface: 368.432	Negative charged surface: 196.656	Volume: 312.625
Hydrophobic surface: 481.943	Hydrophilic surface: 83.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00481882
AURORAFEINCHEMIE-ZINC06780172